Dimethyl-(2-methyl-5-phenyl-2,5-dihydro-1H-benzo[e][1,3]diazepin-3-ylmethyl)-amine;Fumaric acid

ID: ALA1794845

Chembl Id: CHEMBL1794845

PubChem CID: 56669455

Max Phase: Preclinical

Molecular Formula: C23H27N3O4

Molecular Weight: 293.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CC1=NC(c2ccccc2)c2ccccc2CN1C.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C19H23N3.C4H4O4/c1-21(2)14-18-20-19(15-9-5-4-6-10-15)17-12-8-7-11-16(17)13-22(18)3;5-3(6)1-2-4(7)8/h4-12,19H,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  CYYSYUFJYLYPLA-WLHGVMLRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 293.41

Molecular Weight (Monoisotopic): 293.1892

AlogP: 3.18

#Rotatable Bonds: 3

Polar Surface Area: 18.84

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.00

CX LogP: 2.95

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -0.49

References

1. Johnson RE, Baizman ER, Becker C, Bohnet EA, Bell RH, Birsner NC, Busacca CA, Carabateas PM, Chadwick CC, Gruett MD..  (1993)  4,5-Dihydro-1-phenyl-1H-2,4-benzodiazepines: novel antiarrhythmic agents.,  36  (22): [PMID:8230126] [10.1021/jm00074a017]

Source

Source(1):

• Scientific Literature